N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C21H25BrN2O4 — CID 135825097

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc(Br)c1O
InChIInChI=1S/C21H25BrN2O4/c1-5-27-19-10-15(9-17(22)21(19)26)11-23-24-20(25)12-28-18-8-14(4)6-7-16(18)13(2)3/h6-11,13,26H,5,12H2,1-4H3,(H,24,25)/b23-11+
InChIKeyIWSBVTLGCSVKSX-FOKLQQMPSA-N
MW449.35 g/mol
LogP4.51
Rot. Bonds8

About N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 135825097) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID135825097
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc(Br)c1O
InChIInChI=1S/C21H25BrN2O4/c1-5-27-19-10-15(9-17(22)21(19)26)11-23-24-20(25)12-28-18-8-14(4)6-7-16(18)13(2)3/h6-11,13,26H,5,12H2,1-4H3,(H,24,25)/b23-11+
InChIKeyIWSBVTLGCSVKSX-FOKLQQMPSA-N
XLogP4.51
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[(E)-(4-bromophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898844
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136755616
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135606014
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 4521282
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5410642
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898722
N-[(4-ethylphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5189524
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 135605761
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135881814

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 135825097) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is CCOc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is IWSBVTLGCSVKSX-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-5-27-19-10-15(9-17(22)21(19)26)11-23-24-20(25)12-28-18-8-14(4)6-7-16(18)13(2)3/h6-11,13,26H,5,12H2,1-4H3,(H,24,25)/b23-11+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 449.35 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 135825097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).